CPMD/GULP QM/MM Interface for Modeling Periodic Solids: Implementation and its Application in the Study of Y-Zeolite Supported Rh${}_n$ Clusters

Sudhir K. Sahoo, Nisanth N. Nair

We report here the development of hybrid quantum mechanics/molecular mechanics (QM/MM) interface between the plane-wave density functional theory based CPMD code and the empirical…